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Cs2CdSe9

Alexandria ALEX

Alex-ID: agm101970690 · Space group: P1 (#1)

Basic Information

Formula
Cs2CdSe9
Alex-ID
agm101970690
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
447.84
ų
Cell a
6.4704
Å
Cell b
8.1846
Å
Cell c
9.2408
Å
α angle
109.80
°
β angle
83.71
°
γ angle
103.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CdSe9
Cs
2.00 · 16.7%
Cd
1.00 · 8.3%
Se
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.4016
eV/atom
Corrected total energy
-38.8707
eV
Raw total energy
-38.8707
eV

Electronic Structure

Indirect band gap
0.8715
eV
Direct band gap
0.9930
eV
DOS at Fermi level
-0.0642
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C9_591_spg1

Decomposition

CsSe4 CdSe

Computed at

2025-05-23 23:26:37

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101970690).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm101970690
data_agm101970690
_cell_length_a     6.47042
_cell_length_b     8.18461
_cell_length_c     9.24083
_cell_angle_alpha  109.79885
_cell_angle_beta   83.71114
_cell_angle_gamma  103.29164
_cell_volume       447.84438
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.17673 0.65352 0.34856 1.00000
  Cs2 Cs 0.40583 0.27934 0.68931 1.00000
  Cd1 Cd 0.03811 0.98047 0.99399 1.00000
  Se1 Se 0.68533 0.79556 0.14762 1.00000
  Se2 Se 0.77363 0.50112 0.04156 1.00000
  Se3 Se 0.63524 0.55297 0.46535 1.00000
  Se4 Se 0.56869 0.33783 0.21595 1.00000
  Se5 Se 0.83936 0.11720 0.84191 1.00000
  Se6 Se 0.15040 0.18214 0.28440 1.00000
  Se7 Se 0.30339 0.75724 0.88192 1.00000
  Se8 Se 0.85883 0.98400 0.38041 1.00000
  Se9 Se 0.56448 0.85860 0.70901 1.00000
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